Model name? Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 Stoichiometric species (literal list of strings)? ['C', 'Si'] Prototype label? A2B_cP12_205_c_a Temperature (K)? No temperature given Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)? No stress given Query result (literal list of dicts)? [{'instance-id': 2, 'a.si-value': 4.7161e-10, 'parameter-names.source-value': ['x2'], 'parameter-values.source-value': [0.41035954], 'library-prototype-label.source-value': 'AB2_cP12_205_a_c-002', 'short-name.source-value': ['binary oxide (R. Friedrich), ICSD #87178'], 'meta.uuid': 'TE_975488144454_002-and-MO_903987585848_005-1711748932-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Si'] representative atom coordinates = [[0.41035954 0.41035954 0.41035954] [0. 0. 0. ]] spacegroup = 205 cell = [[4.7161, 0, 0], [0, 4.7161, 0], [0, 0, 4.7161]] ========================================= E L A S T I C C O N S T A N T C A L C U L A T I O N S Attempting to compute elastic constants with method energy-condensed and step generator MaxStepGenerator(_base_step=0.0001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2)) Minimization converged after 1 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 56 steps. Final forces: [[ 4.51775288e-06 6.77699344e-06 8.48277609e-06] [-4.28822190e-06 -6.83264898e-06 8.53945010e-06] [-4.32452417e-06 6.90883892e-06 -8.54636010e-06] [ 4.46998444e-06 -6.57489088e-06 -8.44672838e-06] [-4.45282647e-06 -6.71379459e-06 -8.48046978e-06] [ 4.37840856e-06 6.91028215e-06 -8.35781110e-06] [ 4.25895136e-06 -6.94521524e-06 8.49602228e-06] [-4.35870249e-06 6.88067898e-06 8.52520329e-06] [ 1.71993644e-08 1.23646793e-08 -8.84945900e-08] [-3.85570337e-08 -2.11252278e-08 5.12519605e-08] [-1.82058717e-07 -3.93037372e-07 -1.77784097e-07] [ 2.59417832e-09 -8.44588349e-09 2.94433100e-09]] Final stress: [ 4.19926834e-04 1.97600505e-05 -3.80545453e-04 -1.42839267e-09 3.80240938e-10 3.40078632e-10] The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 20 steps. Final forces: [[ 9.98115091e-06 6.33572333e-06 3.16917097e-06] [-9.98115097e-06 -6.33572342e-06 3.16917112e-06] [-9.98115109e-06 6.33572360e-06 -3.16917110e-06] [ 9.98115101e-06 -6.33572354e-06 -3.16917119e-06] [-9.98115076e-06 -6.33572333e-06 -3.16917099e-06] [ 9.98115088e-06 6.33572342e-06 -3.16917104e-06] [ 9.98115110e-06 -6.33572356e-06 3.16917108e-06] [-9.98115116e-06 6.33572353e-06 3.16917122e-06] [ 4.29656311e-14 1.85407245e-14 -7.26085858e-14] [ 7.03881398e-14 -3.04201109e-14 2.24265051e-14] [-9.10382880e-14 9.65894031e-15 -6.03406214e-14] [ 5.80646642e-14 -2.96429548e-14 4.28546088e-14]] Final stress: [-3.80556863e-04 1.97601766e-05 4.19934362e-04 -3.36580025e-16 -1.31456727e-15 -3.03557079e-15] Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 26 steps. Final forces: [[ 8.35623303e-06 6.82742345e-06 2.17313591e-06] [ 8.19061122e-06 6.51503614e-06 -2.03648810e-06] [-8.35623297e-06 6.82742331e-06 -2.17313571e-06] [-8.19061148e-06 6.51503644e-06 2.03648819e-06] [-8.35623300e-06 -6.82742341e-06 -2.17313597e-06] [-8.19061121e-06 -6.51503618e-06 2.03648805e-06] [ 8.35623294e-06 -6.82742339e-06 2.17313573e-06] [ 8.19061143e-06 -6.51503654e-06 -2.03648821e-06] [-7.32747196e-15 7.84927678e-14 -5.55111512e-16] [ 3.90243393e-14 -2.50910404e-14 2.48689958e-14] [ 1.11022302e-15 7.64943664e-14 7.44404538e-14] [ 1.66533454e-15 5.25135491e-14 3.13082893e-14]] Final stress: [ 1.96679437e-05 1.96078562e-05 1.96625534e-05 -9.06014182e-16 3.16193140e-04 2.65030317e-15] Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 22 steps. Minimization converged after 27 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 16 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 24 steps. Final forces: [[ 9.03825809e-06 6.92144653e-06 4.08899854e-06] [-2.55617397e-06 -4.45645675e-06 7.50795006e-06] [-9.03825891e-06 6.92144807e-06 -4.08899912e-06] [ 2.55617444e-06 -4.45645667e-06 -7.50795018e-06] [-9.03825781e-06 -6.92144741e-06 -4.08899869e-06] [ 2.55617507e-06 4.45645630e-06 -7.50795016e-06] [ 9.03825902e-06 -6.92144861e-06 4.08899916e-06] [-2.55617553e-06 4.45645623e-06 7.50795045e-06] [-1.73860926e-13 7.60502772e-14 -5.97633054e-13] [ 1.37934109e-12 1.07647224e-12 1.59205982e-13] [-1.52322599e-13 3.89688282e-13 6.25388630e-13] [-1.45572443e-12 7.64999175e-13 -2.36255460e-13]] Final stress: [ 2.73730190e-05 2.77449466e-04 2.73729344e-05 -7.30692847e-15 9.87702264e-05 -1.04904802e-14] Minimization converged after 32 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 13 steps. Final forces: [[ 4.09153018e-06 9.04189489e-06 6.92474244e-06] [-4.09153016e-06 -9.04189497e-06 6.92474244e-06] [-7.51132324e-06 2.55844301e-06 -4.45906481e-06] [ 7.51132320e-06 -2.55844302e-06 -4.45906473e-06] [-4.09153017e-06 -9.04189494e-06 -6.92474246e-06] [ 4.09153010e-06 9.04189492e-06 -6.92474249e-06] [ 7.51132319e-06 -2.55844305e-06 4.45906484e-06] [-7.51132321e-06 2.55844304e-06 4.45906477e-06] [ 7.20534743e-14 4.06341627e-14 -4.24105195e-14] [-3.33066907e-16 3.13082893e-14 -5.99520433e-15] [-8.88178420e-16 2.32036612e-14 4.89053242e-14] [ 3.03090886e-14 4.00790512e-14 6.66133815e-15]] Final stress: [ 2.73729887e-05 2.73730735e-05 2.77449520e-04 -4.19111193e-16 1.65104409e-16 9.87702297e-05] The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 13 steps. Final forces: [[ 7.51132330e-06 2.55844310e-06 4.45906478e-06] [-7.51132324e-06 -2.55844304e-06 4.45906474e-06] [-4.09153015e-06 9.04189491e-06 -6.92474246e-06] [ 4.09153014e-06 -9.04189493e-06 -6.92474252e-06] [-7.51132329e-06 -2.55844313e-06 -4.45906480e-06] [ 7.51132322e-06 2.55844301e-06 -4.45906473e-06] [ 4.09153015e-06 -9.04189494e-06 6.92474243e-06] [-4.09153015e-06 9.04189491e-06 6.92474247e-06] [-6.66133815e-16 2.12052598e-14 3.84137167e-14] [ 1.36557432e-14 9.76996262e-15 3.25295346e-14] [-9.32587341e-15 3.73034936e-14 4.82947016e-15] [ 2.64233080e-14 4.30211422e-14 2.39808173e-14]] Final stress: [ 2.73729887e-05 2.73730735e-05 2.77449520e-04 5.16480460e-16 1.73571302e-16 -9.87702297e-05] Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 9 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 29 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 5 steps. Minimization converged after 5 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 6 steps. Minimization converged after 15 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 9 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 6 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 4 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 6 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 14 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 12 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 7 steps. Final forces: [[-1.38010148e-06 -1.28202352e-06 4.33914557e-07] [ 6.18298923e-06 7.02089171e-06 -7.96041499e-06] [ 6.18298933e-06 -7.02089178e-06 7.96041505e-06] [-1.38010150e-06 1.28202349e-06 -4.33914542e-07] [ 1.38010148e-06 1.28202351e-06 -4.33914555e-07] [-6.18298925e-06 -7.02089170e-06 7.96041502e-06] [-6.18298931e-06 7.02089178e-06 -7.96041504e-06] [ 1.38010149e-06 -1.28202347e-06 4.33914536e-07] [-1.29896094e-14 -1.11022302e-15 5.21804822e-15] [ 1.53210777e-14 1.06581410e-14 1.55431223e-15] [-9.99200722e-15 -2.25375274e-14 -3.53050922e-14] [ 1.56541446e-14 -1.23234756e-14 -5.10702591e-15]] Final stress: [ 2.07551343e-05 5.89250470e-05 2.07552824e-05 1.51801953e-05 -1.56645812e-16 4.82638447e-16] Minimization converged after 25 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 7 steps. Final forces: [[-7.72263064e-06 -5.95107566e-06 -6.45797869e-06] [ 7.31043683e-07 3.52137690e-06 -1.94407369e-06] [ 7.72263069e-06 -5.95107571e-06 6.45797883e-06] [-7.31043731e-07 3.52137687e-06 1.94407367e-06] [ 7.72263066e-06 5.95107565e-06 6.45797871e-06] [-7.31043681e-07 -3.52137691e-06 1.94407372e-06] [-7.72263069e-06 5.95107571e-06 -6.45797882e-06] [ 7.31043767e-07 -3.52137684e-06 -1.94407368e-06] [-5.55111512e-15 6.66133815e-16 3.44169138e-14] [-2.88102875e-14 -3.77475828e-15 -2.35367281e-14] [-2.75335310e-14 -1.83186799e-14 -2.90878432e-14] [-3.10862447e-15 1.85407245e-14 -1.88737914e-14]] Final stress: [ 2.07458136e-05 5.89167948e-05 2.07458134e-05 7.89579565e-16 -1.51600434e-05 3.42927318e-16] Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 4 steps. Final forces: [[-6.26985119e-06 -7.82596444e-06 -6.64652402e-06] [ 6.26985117e-06 7.82596441e-06 -6.64652397e-06] [ 1.63674235e-06 -3.86416744e-07 1.24263946e-06] [-1.63674224e-06 3.86416732e-07 1.24263938e-06] [ 6.26985119e-06 7.82596445e-06 6.64652400e-06] [-6.26985116e-06 -7.82596441e-06 6.64652397e-06] [-1.63674234e-06 3.86416771e-07 -1.24263946e-06] [ 1.63674226e-06 -3.86416707e-07 -1.24263939e-06] [-3.21964677e-15 4.77395901e-15 9.21485110e-15] [-1.56541446e-14 -5.99520433e-15 0.00000000e+00] [-3.99680289e-15 -3.04201109e-14 1.75970349e-14] [-1.82076576e-14 -2.86992652e-14 -8.88178420e-16]] Final stress: [ 2.07540575e-05 5.89217997e-05 2.07539369e-05 8.46734118e-17 -1.21929713e-15 -1.51633262e-05] Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 13 steps. Final forces: [[-7.72354940e-06 -6.28532311e-06 -7.71363496e-06] [ 5.71881190e-07 2.00112141e-06 -3.60078700e-07] [ 5.71881395e-07 -2.00112203e-06 3.60078377e-07] [-7.72354971e-06 6.28532325e-06 7.71363576e-06] [ 7.72354937e-06 6.28532310e-06 7.71363486e-06] [-5.71881227e-07 -2.00112148e-06 3.60078330e-07] [-5.71881429e-07 2.00112178e-06 -3.60078532e-07] [ 7.72354955e-06 -6.28532336e-06 -7.71363574e-06] [ 2.58681965e-14 7.88258347e-14 1.17128529e-13] [ 1.02029496e-13 2.75335310e-14 3.10862447e-14] [ 6.77236045e-14 9.60342916e-14 2.40196751e-13] [ 6.38378239e-14 2.27706742e-13 2.25597319e-13]] Final stress: [ 2.07527695e-05 2.07528908e-05 5.89181709e-05 -1.51589215e-05 4.03045440e-15 4.19980122e-15] Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 7 steps. Final forces: [[-1.29524446e-06 -1.62056999e-07 -1.19130823e-06] [ 1.33239370e-06 3.07005224e-08 -1.28824714e-06] [ 7.98304247e-06 -8.92861343e-06 8.24841882e-06] [-4.23092988e-06 5.25441050e-06 4.61951990e-06] [ 1.40379422e-06 4.58696585e-08 1.16287491e-06] [-1.30559306e-06 -1.41937949e-07 1.17004523e-06] [-7.86607504e-06 8.89822177e-06 -8.36148283e-06] [ 4.44848560e-06 -5.46778797e-06 -4.83349451e-06] [-1.74544403e-07 1.66819890e-07 1.41702253e-07] [-1.44637051e-07 1.73535232e-07 1.67701067e-07] [-1.63918435e-07 1.40658222e-07 1.74774427e-07] [ 1.32263394e-08 -9.81944337e-09 -1.05038993e-08]] Final stress: [ 2.07594592e-05 2.07582949e-05 5.89266902e-05 2.79114910e-08 -2.78149258e-08 1.51614226e-05] Minimization converged after 5 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 18 steps. Final forces: [[-3.52986058e-06 -1.38654504e-05 -1.33601805e-05] [ 3.52766306e-06 1.38657382e-05 -1.33604003e-05] [ 3.52767665e-06 -1.38654080e-05 1.33627099e-05] [-3.52955716e-06 1.38652839e-05 1.33599349e-05] [ 3.52785375e-06 1.38659314e-05 1.33609677e-05] [-3.52750103e-06 -1.38653722e-05 1.33628686e-05] [-3.52755665e-06 1.38653059e-05 -1.33628862e-05] [ 3.52933968e-06 -1.38648157e-05 -1.33594156e-05] [-4.78661555e-12 -1.50986224e-10 -6.02862205e-11] [-3.17379456e-11 -8.65971739e-11 -3.13974402e-11] [ 2.17442797e-09 -1.02572495e-09 -3.22824911e-09] [-1.95634842e-10 5.02642372e-11 -2.78428169e-10]] Final stress: [-2.97453920e-05 1.80594202e-05 1.80593947e-05 1.76166242e-11 -6.33959415e-12 -6.03696277e-13] Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 19 steps. Minimization converged after 62 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 13 steps. Final forces: [[ 1.69846335e-05 -5.48207466e-06 1.81336359e-05] [-1.69846336e-05 5.48207459e-06 1.81336359e-05] [-1.69846336e-05 -5.48207445e-06 -1.81336360e-05] [ 1.69846336e-05 5.48207445e-06 -1.81336359e-05] [-1.69846335e-05 5.48207459e-06 -1.81336359e-05] [ 1.69846336e-05 -5.48207459e-06 -1.81336359e-05] [ 1.69846336e-05 5.48207446e-06 1.81336360e-05] [-1.69846337e-05 -5.48207453e-06 1.81336359e-05] [-3.04201109e-14 2.95319325e-14 -6.71684930e-14] [ 1.25677246e-13 5.63993297e-14 1.96509475e-14] [-4.61852778e-14 4.96269692e-14 -1.77635684e-14] [ 5.99520433e-15 1.88737914e-15 -2.84217094e-14]] Final stress: [-5.52735644e-06 1.85415047e-05 -5.52735489e-06 -4.40311189e-16 -3.81038529e-16 -1.53262164e-15] Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 59 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 14 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. The following exception was caught during minimization: RuntimeError('LineSearch failed!') Minimization stalled after 22 steps. Final forces: [[-1.50645253e-05 -1.45165103e-05 -3.79921213e-06] [ 1.50645185e-05 1.45165050e-05 -3.79920895e-06] [ 1.50645242e-05 -1.45165089e-05 3.79921091e-06] [-1.50645184e-05 1.45165032e-05 3.79920578e-06] [ 1.50645254e-05 1.45165101e-05 3.79921266e-06] [-1.50645194e-05 -1.45165053e-05 3.79920875e-06] [-1.50645250e-05 1.45165089e-05 -3.79920989e-06] [ 1.50645198e-05 -1.45165024e-05 -3.79920624e-06] [ 3.83471033e-13 3.04201109e-13 4.14335233e-13] [-1.12015952e-12 -2.61790589e-13 -8.36553049e-13] [-4.85611551e-13 -7.41073869e-13 -9.89763826e-14] [ 1.33715261e-12 4.64517314e-13 -3.59268171e-13]] Final stress: [ 1.80460899e-05 1.80460773e-05 -2.97671123e-05 7.45777077e-15 -7.55006676e-14 -1.50594894e-14] Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 53 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 18 steps. Minimization converged after 11 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 1 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 5 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 5 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 18 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 5 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 5 steps. Minimization converged after 8 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 9 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 35 steps. Minimization converged after 2 steps. Minimization converged after 39 steps. Minimization converged after 2 steps. Minimization converged after 12 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 19 steps. Minimization converged after 30 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 61 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 7 steps. Minimization converged after 2 steps. Minimization converged after 4 steps. Minimization converged after 20 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 23 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 7 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 9 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 13 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 50 steps. Minimization converged after 7 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 5 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 18 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 9 steps. Minimization converged after 17 steps. Minimization converged after 39 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 3 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 29 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 2 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Summary of completed elastic constants calculation: Method: energy-condensed Step generator: MaxStepGenerator(_base_step=0.0001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2)) Raw elastic constants [ASE units]: [[ 4.12588 0.12138 0.12127 -0.00039 0.00059 -0.00013] [ 0.12138 4.1233 0.12213 -0.00016 0.00117 0.00004] [ 0.12127 0.12213 4.11954 -0.00006 -0.00273 -0.00197] [-0.00039 -0.00016 -0.00006 0.78993 0.00005 0.00002] [ 0.00059 0.00117 -0.00273 0.00005 0.7896 0.00018] [-0.00013 0.00004 -0.00197 0.00002 0.00018 0.79327]] 95%% Error estimate [ASE units]: [[0.00182 0.0051 0.00522 0.00053 0.0018 0.00163] [0.0051 0.01082 0.00885 0.0023 0.00694 0.00198] [0.00522 0.00885 0.01152 0.00117 0.00119 0.00221] [0.00053 0.0023 0.00117 0.00265 0.00087 0.0015 ] [0.0018 0.00694 0.00119 0.00087 0.00246 0.00194] [0.00163 0.00198 0.00221 0.0015 0.00194 0.00211]] Maximum deviation from material symmetry [ASE units]: 0.006341 R E S U L T S Elastic constants [GPa]: [[661.0384 19.44751 19.4302 -0.06253 0.09421 -0.02101] [ 19.44751 660.62509 19.56785 -0.02512 0.18784 0.00604] [ 19.4302 19.56785 660.02248 -0.00907 -0.43814 -0.31496] [ -0.06253 -0.02512 -0.00907 126.56071 0.00727 0.00243] [ 0.09421 0.18784 -0.43814 0.00727 126.50779 0.02907] [ -0.02101 0.00604 -0.31496 0.00243 0.02907 127.09647]] 95 %% Error estimate [GPa]: [[0.29137 0.81637 0.83589 0.0849 0.28899 0.26137] [0.81637 1.73304 1.41817 0.36849 1.11153 0.31741] [0.83589 1.41817 1.84548 0.18792 0.19033 0.35342] [0.0849 0.36849 0.18792 0.42407 0.13902 0.24091] [0.28899 1.11153 0.19033 0.13902 0.39418 0.31031] [0.26137 0.31741 0.35342 0.24091 0.31031 0.33733]] Maximum deviation from material symmetry [GPa] = 1.01592 Bulk modulus [GPa] = 233.17503 Unique elastic constants for space group 205 [GPa] ['c11', 'c12', 'c44'] [661.0384029637345, 19.447506999790438, 126.56071237575132] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 1.01660 Isotropic bulk modulus [GPa] = 233.17515 Isotropic shear modulus [GPa] = 183.68025